4-[4-(aminomethyl)-2-chlorophenoxy]-5-methoxy-1H-pyrimidin-6-one

C12H12ClN3O3 — CID 114585951

IUPAC4-[4-(aminomethyl)-2-chlorophenoxy]-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(Oc2ccc(CN)cc2Cl)nc[nH]c1=O
InChIInChI=1S/C12H12ClN3O3/c1-18-10-11(17)15-6-16-12(10)19-9-3-2-7(5-14)4-8(9)13/h2-4,6H,5,14H2,1H3,(H,15,16,17)
InChIKeyUKZWBTMZPMKQOE-UHFFFAOYSA-N
MW281.70 g/mol
LogP1.68
Rot. Bonds4

About 4-[4-(aminomethyl)-2-chlorophenoxy]-5-methoxy-1H-pyrimidin-6-one

4-[4-(aminomethyl)-2-chlorophenoxy]-5-methoxy-1H-pyrimidin-6-one (PubChem CID 114585951) has the molecular formula C12H12ClN3O3 and a molecular weight of 281.70 g/mol. Its IUPAC name is 4-[4-(aminomethyl)-2-chlorophenoxy]-5-methoxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[4-(aminomethyl)-2-chlorophenoxy]-5-methoxy-1H-pyrimidin-6-one
PubChem CID114585951
Molecular FormulaC12H12ClN3O3
Molecular Weight281.70 g/mol
Exact Mass281.06
IUPAC Name4-[4-(aminomethyl)-2-chlorophenoxy]-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(Oc2ccc(CN)cc2Cl)nc[nH]c1=O
InChIInChI=1S/C12H12ClN3O3/c1-18-10-11(17)15-6-16-12(10)19-9-3-2-7(5-14)4-8(9)13/h2-4,6H,5,14H2,1H3,(H,15,16,17)
InChIKeyUKZWBTMZPMKQOE-UHFFFAOYSA-N
XLogP1.68
TPSA90.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.70
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[4-(aminomethyl)-2-chlorophenoxy]-5-methoxy-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-(aminomethyl)-2-fluorophenoxy]-5-methoxy-1H-pyrimidin-6-one
CID 107667208
4-[4-(aminomethyl)-2-methoxyphenoxy]-5-chloro-1H-pyrimidin-6-one
CID 114585927
4-[4-(aminomethyl)-2-methoxyphenoxy]-5-bromo-1H-pyrimidin-6-one
CID 114585934
4-[5-(aminomethyl)-2-methylphenoxy]-5-chloro-1H-pyrimidin-6-one
CID 107657400
3-[4-(aminomethyl)-2-chlorophenoxy]-1-methylpyrazin-2-one
CID 55155057
4-(2-iodophenoxy)-5-methoxy-1H-pyrimidin-6-one
CID 114574355
[3-chloro-4-[(6-methoxy-2-pyridinyl)oxy]phenyl]methanamine
CID 63590629
3-[4-(aminomethyl)-2-chlorophenoxy]-1-tert-butylpyrazin-2-one
CID 62929752
5-methoxy-4-phenoxy-1H-pyrimidin-6-one
CID 103241155
5-chloro-4-(2-chloro-4-methylphenoxy)-1H-pyrimidin-6-one
CID 114676397
[3-chloro-4-(4-ethyl-2-methoxyphenoxy)phenyl]methanamine
CID 107663669
4-[4-(aminomethyl)-2,6-dimethylphenoxy]-5-chloro-1H-pyrimidin-6-one
CID 114585959

Frequently Asked Questions

What is the IUPAC name of 4-[4-(aminomethyl)-2-chlorophenoxy]-5-methoxy-1H-pyrimidin-6-one?
The IUPAC name of 4-[4-(aminomethyl)-2-chlorophenoxy]-5-methoxy-1H-pyrimidin-6-one (CID 114585951) is 4-[4-(aminomethyl)-2-chlorophenoxy]-5-methoxy-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[4-(aminomethyl)-2-chlorophenoxy]-5-methoxy-1H-pyrimidin-6-one?
The canonical SMILES for 4-[4-(aminomethyl)-2-chlorophenoxy]-5-methoxy-1H-pyrimidin-6-one is COc1c(Oc2ccc(CN)cc2Cl)nc[nH]c1=O.
What is the InChIKey of 4-[4-(aminomethyl)-2-chlorophenoxy]-5-methoxy-1H-pyrimidin-6-one?
The InChIKey is UKZWBTMZPMKQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O3/c1-18-10-11(17)15-6-16-12(10)19-9-3-2-7(5-14)4-8(9)13/h2-4,6H,5,14H2,1H3,(H,15,16,17).
What are the key properties of 4-[4-(aminomethyl)-2-chlorophenoxy]-5-methoxy-1H-pyrimidin-6-one?
4-[4-(aminomethyl)-2-chlorophenoxy]-5-methoxy-1H-pyrimidin-6-one has a molecular weight of 281.70 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(aminomethyl)-2-chlorophenoxy]-5-methoxy-1H-pyrimidin-6-one is sourced from PubChem (CID 114585951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).